5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one

C21H20ClNO4 — CID 7293402

IUPAC5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one
SMILESCCOCCn1ccc2c(OCC(=O)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C21H20ClNO4/c1-2-26-13-12-23-11-10-17-18(21(23)25)4-3-5-20(17)27-14-19(24)15-6-8-16(22)9-7-15/h3-11H,2,12-14H2,1H3
InChIKeyKKFPNDOBVVOVPJ-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.95
Rot. Bonds8

About 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one

5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one (PubChem CID 7293402) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one
PubChem CID7293402
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one
SMILESCCOCCn1ccc2c(OCC(=O)c3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C21H20ClNO4/c1-2-26-13-12-23-11-10-17-18(21(23)25)4-3-5-20(17)27-14-19(24)15-6-8-16(22)9-7-15/h3-11H,2,12-14H2,1H3
InChIKeyKKFPNDOBVVOVPJ-UHFFFAOYSA-N
XLogP3.95
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one?
The IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one (CID 7293402) is 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one?
The canonical SMILES for 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one is CCOCCn1ccc2c(OCC(=O)c3ccc(Cl)cc3)cccc2c1=O.
What is the InChIKey of 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one?
The InChIKey is KKFPNDOBVVOVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-2-26-13-12-23-11-10-17-18(21(23)25)4-3-5-20(17)27-14-19(24)15-6-8-16(22)9-7-15/h3-11H,2,12-14H2,1H3.
What are the key properties of 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one?
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one has a molecular weight of 385.85 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one is sourced from PubChem (CID 7293402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).